N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide

C16H22N2OS — CID 19654734

IUPACN-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C16H22N2OS/c1-3-15-9-4-5-10-18(15)16(20)17-14-8-6-7-13(11-14)12(2)19/h6-8,11,15H,3-5,9-10H2,1-2H3,(H,17,20)
InChIKeyVQRAFMKPOCQUAI-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.85
Rot. Bonds3

About N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide

N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide (PubChem CID 19654734) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
PubChem CID19654734
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C16H22N2OS/c1-3-15-9-4-5-10-18(15)16(20)17-14-8-6-7-13(11-14)12(2)19/h6-8,11,15H,3-5,9-10H2,1-2H3,(H,17,20)
InChIKeyVQRAFMKPOCQUAI-UHFFFAOYSA-N
XLogP3.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)-3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108966674
2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370
N-(3-acetylphenyl)-2-ethylpyrrolidine-1-carboxamide
CID 61345256
N-(3-acetylphenyl)-3-(2-ethylpiperidine-1-carbonyl)benzamide
CID 109056486
N-(3-acetylphenyl)-2-propylpiperidine-1-carboxamide
CID 83046098
(2R)-2-ethyl-N-[3-[[(2R)-2-ethylpiperidine-1-carbonyl]amino]phenyl]piperidine-1-carboxamide
CID 7190614
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
1-[3-[[5-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]amino]phenyl]ethanone
CID 109240561
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 7842559
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
1-[3-[[6-(2-ethylpiperidine-1-carbonyl)pyridazin-3-yl]amino]phenyl]ethanone
CID 109125899
N-(3-acetamidophenyl)-3-(2-ethylpiperidin-1-yl)-3-oxopropanamide
CID 108952246

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide?
The IUPAC name of N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide (CID 19654734) is N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide?
The canonical SMILES for N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide is CCC1CCCCN1C(=S)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide?
The InChIKey is VQRAFMKPOCQUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-3-15-9-4-5-10-18(15)16(20)17-14-8-6-7-13(11-14)12(2)19/h6-8,11,15H,3-5,9-10H2,1-2H3,(H,17,20).
What are the key properties of N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide?
N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide has a molecular weight of 290.43 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-ethylpiperidine-1-carbothioamide is sourced from PubChem (CID 19654734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).